Cambridge Materials
Cambridge Materials
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Modelling Solution Chemistry
Lennard-Jones Centre discussion group seminar by Prof. Maren Podewitz from TU Wien.
Many chemical reactions occur in solution. However, in computational modeling, the condensed phase is often described only approximately, e.g. by implicit solvation models. However, the explicit interaction of the reactant with the environment of the condensed phase can affect its structure and reactivity. The assessable conformations in the explicit solvent may differ from those in the gas phase, and solute-solvent interactions often modulate activity. To develop more realistic chemical models, such effects must be incorporated. Of particular interest are transition metal complexes, whose chemical properties can be fine-tuned by adjusting the ligand sphere, and which can therefore be used as efficient catalysts for C-C or C-X bond formation. The talk describes recent efforts to generate conformers of transition metal-containing compounds in solution and progress in incorporating explicit solute-solvent interactions into a quantum chemical microsolvation model.
Read more:
J. Chem. Inf. Model. 63, 5400 (2023): pubs.acs.org/doi/10.1021/acs.jcim.3c00798
Molecules 26, 1793 (2021): www.mdpi.com/1420-3049/26/6/1793
The seminar was held on 6th November 2023.
🖥️ Check out our websites: linktr.ee/cumaterials
zhlédnutí: 215

Video

Hear more about the Cambridge Materials Graduate School!
zhlédnutí 427Před 9 měsíci
The Department of Materials Science and Metallurgy at the University of Cambridge offers several postgraduate degrees at the Masters and PhD level. Learn more about them from the Department's academics and students, as they share their experience doing world-leading research in materials. And consider joining us! 🖥️ Check out our websites: linktr.ee/cumaterials
Cambridge Materials: MPhil in Micro- and Nanotechnology Enterprise
zhlédnutí 469Před 9 měsíci
Learn about the MPhil in Micro- and Nanotechnology Enterprise offered by the Department of Materials Science and Metallurgy at the University of Cambridge. Learn about it from the course director, Professor Cate Ducati, and from current students. And consider joining us! 🖥️ Check out our websites: linktr.ee/cumaterials
Cambridge Materials: Postgraduate Research Degrees
zhlédnutí 186Před 9 měsíci
Learn about postgraduates research degrees offered by the Department of Materials Science and Metallurgy at the University of Cambridge. Professors and students share their experience doing world-leading research in materials. And consider joining us! 🖥️ Check out our websites: linktr.ee/cumaterials
Designing the morphology of separated phases in multicomponent liquid mixtures
zhlédnutí 134Před 11 měsíci
Lennard-Jones Centre discussion group seminar by Prof Andrej Košmrlj from Princeton University. Phase separation of multicomponent liquid mixtures plays an integral part in many processes ranging from industry to cellular biology. While the physics of binary and ternary liquid mixtures is well-understood, the thermodynamic properties of N-component mixtures with N larger than 3 have remained re...
Solvated electron from first principles and machine learning
zhlédnutí 317Před rokem
Lennard-Jones Centre discussion group seminar by Dr Jinggang Lan from the École Polytechnique Fédérale de Lausanne (EPFL). The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical atomistic structu...
A quantum computing algorithm to speed up Metropolis sampling
zhlédnutí 214Před rokem
Lennard-Jones Centre discussion group seminar by Prof. Guglielmo Mazzola from the University of Zurich. The task of sampling from a multidimensional finite-temperature classical Boltzmann probability distribution is a central problem in numerical simulations of physics, chemistry, and beyond the traditional boundaries of natural sciences. This talk introduces a recent algorithm that can be exec...
Deltoidal icositetrahedron faceting on α-Fe crystals found on the surface of the Moon
zhlédnutí 94Před rokem
Crystallographic analysis of scanning electron microscopy images of small μm-sized single crystals of b.c.c. iron found on the surface of the Moon shows that the deltoidal icositetrahedron faceting behaviour clearly seen is best describable as being from planes of the {229} form. While possibly unexpected given the lack of any report of such faceting in terrestrial and meteoritic b.c.c. iron si...
Structures and Quantum Effects of Short Hydrogen Bonds in Proteins
zhlédnutí 255Před rokem
Lennard-Jones Centre discussion group seminar by Prof. Lu Wang from Rutgers University. Short hydrogen bonds, which have the heteroatom distances below 2.7 Å, occur extensively in small organic molecules and biological macromolecules. The talk describes a recently conducted statistical analysis of the Protein Data Bank to elucidate the structural and chemical features of short hydrogen bonds an...
Probing Realistic Water-2D Material Interfaces via Combined Quantum and Classical Simulations
zhlédnutí 247Před rokem
Lennard-Jones Centre discussion group seminar by Prof. Ananth Govind Rajan from the Indian Institute of Science Bangalore. Two-dimensional (2D) materials are gaining increasing attention for use in seawater desalination, osmotic power harvesting, and biological sensing devices. Because water comes into close contact with 2D material surfaces in these applications, it is important to understand ...
Information scrambling: a path-integral perspective
zhlédnutí 360Před rokem
Lennard-Jones Centre discussion group seminar by Vijay Ganesh Sadhasivam from the University of Cambridge. The process by which initially localized quantum information in a system is rendered irretrievable due to quantum dynamics, referred to as ‘scrambling’, has been a subject of intense interest in the last decade. The out-of-time-ordered correlators form an important class of quantitative to...
Moving beyond screening via generative machine learning models
zhlédnutí 214Před rokem
Lennard-Jones Centre discussion group seminar by Prof. Taylor D. Sparks from the University of Utah. Machine learning already enables the discovery of new materials by providing rapid predictions of properties to complement slower calculations and experiments. However, a persistent criticism of machine learning enabled materials discovery is that new materials are very similar, both chemically ...
Fully Quantum (Bio)Molecular Simulations: Dream or Reality?
zhlédnutí 461Před rokem
Lennard-Jones Centre discussion group seminar by Prof. Alexandre Tkatchenko from the University of Luxembourg. The convergence between accurate quantum-mechanical (QM) models (and codes) with efficient machine learning (ML) methods seems to promise a paradigm shift in molecular simulations. Many challenging applications are now being tackled by increasingly powerful QM/ML methodologies. These i...
Efficient calculation of the absolute molecular entropy
zhlédnutí 241Před rokem
Lennard-Jones Centre discussion group seminar by Dr Philipp Pracht from Cambridge University. The realistic modelling of chemical reactions at finite temperature is a main goal for computational chemistry, where a primary task lies in accurately calculating free energies. Setting aside the issue of solvation and referring to calculations for the isolated molecule, the latter is essentially a pr...
High-performance predictions of electron and phonon transport from first principles
zhlédnutí 324Před rokem
Lennard-Jones Centre discussion group seminar by Jennifer Coulter from Harvard University. The theoretical prediction of electrical and thermal transport properties relies on an accurate description of the electrons, phonons, and their interactions. While first principles methods based on density functional theory can often describe such material-specific quasiparticle properties, using this in...
Ab initio charge transport of ionic fluids: invariance principles and topological invariants
zhlédnutí 96Před rokem
Ab initio charge transport of ionic fluids: invariance principles and topological invariants
A weak convergence viewpoint on invertible coarse-graining
zhlédnutí 141Před rokem
A weak convergence viewpoint on invertible coarse-graining
Exploring chemical reactions through automation and machine learning
zhlédnutí 2,1KPřed rokem
Exploring chemical reactions through automation and machine learning
Using sequence data to predict the self-assembly of supramolecular collagen structures
zhlédnutí 143Před rokem
Using sequence data to predict the self-assembly of supramolecular collagen structures
Small-molecule binding to intrinsically disordered proteins
zhlédnutí 714Před rokem
Small-molecule binding to intrinsically disordered proteins
Wavepacket studies of the water-dimer: insights from exact quantum dynamics
zhlédnutí 122Před rokem
Wavepacket studies of the water-dimer: insights from exact quantum dynamics
Ion effects in aqueous electrolyte solutions from ab initio derived neural network potentials
zhlédnutí 196Před rokem
Ion effects in aqueous electrolyte solutions from ab initio derived neural network potentials
Dynamical disorder and carrier localization in halide perovskites
zhlédnutí 136Před rokem
Dynamical disorder and carrier localization in halide perovskites
Quantitative modelling of magnetic materials at the atomic scale
zhlédnutí 164Před rokem
Quantitative modelling of magnetic materials at the atomic scale
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events
zhlédnutí 587Před rokem
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events
Modelling physical phenomena in alloys and polymers with quantum mechanical accuracy
zhlédnutí 146Před rokem
Modelling physical phenomena in alloys and polymers with quantum mechanical accuracy
Near-atomistic Modeling of Chromatin
zhlédnutí 78Před rokem
Near-atomistic Modeling of Chromatin
Pre-training molecular graph representation with 3D geometry
zhlédnutí 885Před rokem
Pre-training molecular graph representation with 3D geometry
Water transport in boron nitride nanotube membranes
zhlédnutí 405Před rokem
Water transport in boron nitride nanotube membranes
Zentropy
zhlédnutí 200Před rokem
Zentropy

Komentáře

  • @TeguhWirahadi-rf5jv
    @TeguhWirahadi-rf5jv Před 2 měsíci

    ❤😊😊😊 this is my chemisttry

  • @ghillesainouche3329
    @ghillesainouche3329 Před 2 měsíci

    Great work

  • @AayushiKar
    @AayushiKar Před 4 měsíci

    Where can i find the code of this project

  • @cihatguleryuz7493
    @cihatguleryuz7493 Před 4 měsíci

    i wanna study this problem.

  • @paaabl0.
    @paaabl0. Před 6 měsíci

    Very important project for whole scientific community!!

  • @morthim
    @morthim Před 7 měsíci

    '70% battery life is end of life' end of life for a thing is when it breaks.

    • @Nxck2440
      @Nxck2440 Před 6 měsíci

      the voltage drops off very rapidly after falling to ~70% so it is a useful metric for end of life

  • @JAYMOAP
    @JAYMOAP Před 7 měsíci

    Excellent work

  • @energyeve2152
    @energyeve2152 Před 8 měsíci

    Thanks for sharing

  • @Omkar3324
    @Omkar3324 Před 9 měsíci

    can someone with an arts degree do this?

  • @davidwilkie9551
    @davidwilkie9551 Před 11 měsíci

    Looking interesting. Sort of like building a second stage Periodic Table of battery elemental compounds.

  • @bhadeshia123
    @bhadeshia123 Před 11 měsíci

    Geoff Cottrell has just published a new book (Observational Astronomy, a very short introduction, Oxford University Press) that is captivating to read with memorable explanations of difficult concepts. This book reflects the author's depth of knowledge on observational astronomy, and yet, it is an easy read. The explanations are riveting, all the way from the fact that what we observe is only history, including consequences of events that occurred a billion+8 years ago. How did Newton's telescope eliminate the problem of spherical aberration? Is the use of the adjective "dark" in front of matter or energy simply hiding huge discrepancies in our standard understanding of the Universe? There may also be something beyond the observable Universe, that we never are likely to know about because signals from out there are unlikely ever to reach us. In summary, this is a book I read from page to page in about 5 hours, without putting it down. Geoff is the son of the late Sir Alan Cottrell, and while at Culham, sponsored research in our Department on the potential of reduced-activation steels in fusion reactors. He is a plasma physicist but has had a life-long interest in astronomy and astrophysics.

  • @hidhrmadjido156
    @hidhrmadjido156 Před rokem

    Voll gut danke

  • @tunahanakan8018
    @tunahanakan8018 Před rokem

    Danke

  • @VladimirMatveev
    @VladimirMatveev Před rokem

    Physical interactions underlying the physiology of a living cell, membraneless organelles, and condensates. The great basic question of cell biology (czcams.com/video/DBoUTwT1YVA/video.html). Neovitalism of the 21st Century. What does it mean? (czcams.com/video/mEGU-AnbRuA/video.html). Critical problems of the membrane physiology of a living cell. (czcams.com/video/OCqbYdItfvI/video.html).

  • @King_Illuminaughti
    @King_Illuminaughti Před rokem

    Good luck with that⚡️🎯🙋🏻‍♂️🔥⚖️🗽👼🏻

  • @bhadeshia123
    @bhadeshia123 Před rokem

    New book by Athene Donald, an alumnus of our Department, entitled "Not Just for the Boys: Why We Need More Women in Science", Oxford University Press, 2023.

  • @derrick1340
    @derrick1340 Před rokem

    "PromoSM"

  • @Dragon-Slay3r
    @Dragon-Slay3r Před rokem

    Atomic cluster has become an atomic bomb ready to be deployed down

  • @Dragon-Slay3r
    @Dragon-Slay3r Před rokem

    Atomic cluster aka right eye with 3 Orange cluster to the left within the right eye

  • @bhadeshia123
    @bhadeshia123 Před rokem

    New book entitled "Isolation - solitude, secrets, atoms ..... " published (2022), to cover the eight Darwin College Lectures to be presented in January, February and March. Features contributions by Christine van Ruymbeke, Amy Nethery, Adrian Kent, Jane Francis, Philip Jones, Arik Kershenbaum, Heonik Kwon and Amrita Narlikar, all distinguished academics and excellent communicators. Edited by David Gershlick, Janet Gibson and Harry Bhadeshia. The subjects covered range from solitude, asylum, secrets, a continent, light, aliens, a country, and trade, but by intent, not the pandemic.

  • @mauriceg2695
    @mauriceg2695 Před rokem

    😇 p̷r̷o̷m̷o̷s̷m̷

  • @ayman3041
    @ayman3041 Před rokem

    What the heck? What makes him talk like that?😂

    • @Niamato_inc
      @Niamato_inc Před rokem

      Is that all that caught your attention on such a fascinating and insightful lecture?

    • @ayman3041
      @ayman3041 Před rokem

      @@Niamato_inc It is neither fascinating nor insightful.

  • @DineshKumar-wv1uq
    @DineshKumar-wv1uq Před rokem

    Thanks a lot. Much informative!

  • @lesterboyd8871
    @lesterboyd8871 Před 2 lety

    😃 Prⓞм𝕠𝕤𝐌

  • @noambernstein7276
    @noambernstein7276 Před 2 lety

    Pretty, but is there a link to more info, author, published paper, anything?

    • @cambridgematerials8719
      @cambridgematerials8719 Před 2 lety

      Yes, in the description of the video you can find both a link to a general overview and a link to the original reference paper. For completeness, here are the links again: * A general overview: physics.aps.org/articles/v12/s15 * The original scientific paper: journals.aps.org/prb/abstract/10.1103/PhysRevB.99.054102

  • @jitender-5079
    @jitender-5079 Před 2 lety

    Wonderfull

  • @PUMAMicroscope
    @PUMAMicroscope Před 2 lety

    This is a very nice idea and it's good to see commercial manufacturers supporting it without trying to own it. If only it were more easy to make for people like me who don't have a super workshop. Perhaps an electron equivalent of PUMA can be done once you have worked out this thing - i.e. something that can be built with inexpensive generic parts and (let's say) a cheap CNC router for the custom metal parts (as opposed to a 3D printer which PUMA uses). That would be some way off I think but this is great for anyone with a university workshop at their disposal.

  • @javediqbalsaggu2244
    @javediqbalsaggu2244 Před 2 lety

    Well-done Dr. Markus for presenting in a very simple and efficient way.

  • @demonvalentine1
    @demonvalentine1 Před 2 lety

    I am very excited about this project, looking forward to following along with the development and hopefully learning a lot. Thank you.

    • @BlakeDeFi
      @BlakeDeFi Před 2 lety

      This project is absolutely incredible, I am looking for people who want to develop this project

  • @aedengasser-brennan2120

    Incredible video!

  • @bhadeshia123
    @bhadeshia123 Před 3 lety

    New book by TW Clyne and JE Campbell, both from Materials Science and Metallurgy, University of Cambridge, "Testing of the Plastic Deformation of Metals", Cambridge University Press, 2021

  • @MRF77
    @MRF77 Před 3 lety

    Fascinating work indeed! Thanks for sharing.

  • @MRF77
    @MRF77 Před 3 lety

    Thanks Prof. Koppens! This is easily one of the most comprehensive talks on 2D Moiré materials on the internet! The talk deserved at least 1.5 to 2 hours time slot.

  • @MuhammadAliSharBaloch

    Prof Harry one of prominent Metallurgist.

  • @MuhammadAliSharBaloch

    Nice 👍

  • @MuhammadAliSharBaloch

    Nice very well explained